CID 481917

[1r*,2s*(2s*,3r*)]-n-[3-[[3-[[(1,1-dimethylethoxy) carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-n,n-(2-hydroxyphenylalanyl)-l-valinamide

Structural Information

Molecular Formula
C39H55N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)C(CC3=CC=CC=C3O)N
InChI
InChI=1S/C39H55N5O7/c1-25(2)35(44-36(48)29(40)22-28-18-12-13-19-32(28)45)37(49)42-30(20-26-14-8-6-9-15-26)33(46)23-41-24-34(47)31(21-27-16-10-7-11-17-27)43-38(50)51-39(3,4)5/h6-19,25,29-31,33-35,41,45-47H,20-24,40H2,1-5H3,(H,42,49)(H,43,50)(H,44,48)/t29?,30-,31-,33+,34+,35-/m0/s1
InChIKey
MXZRDNDIUVVFIW-LAXJNCLPSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-[[2-amino-3-(2-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.41016 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.41744 258.3
[M+Na]+ 728.39938 263.0
[M-H]- 704.40288 262.5
[M+NH4]+ 723.44398 262.7
[M+K]+ 744.37332 255.2
[M+H-H2O]+ 688.40742 235.8
[M+HCOO]- 750.40836 263.6
[M+CH3COO]- 764.42401 289.5
[M+Na-2H]- 726.38483 292.6
[M]+ 705.40961 300.3
[M]- 705.41071 300.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.